Materials Data on CoH10(SeO5)2 by Materials Project

Abstract

CoH10(SeO5)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CoH10(SeO5)2 ribbons oriented in the (0, 0, 1) direction. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.57 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Se4+ atom. The H–Se bond length is 1.53 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two equivalent O2- atoms. Both O–O bond lengths are 1.44 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Co2+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom.